[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

C23H19Cl2N5O3 — CID 118221889

IUPAC[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESNc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(OC(=O)NC(CO)c3ccccc3)c2)n1
InChIInChI=1S/C23H19Cl2N5O3/c24-16-6-14(7-17(25)9-16)18-11-28-22(26)30-21(18)15-8-20(27-10-15)33-23(32)29-19(12-31)13-4-2-1-3-5-13/h1-11,19,27,31H,12H2,(H,29,32)(H2,26,28,30)
InChIKeyLJCRKWWWJMDXFD-UHFFFAOYSA-N
MW484.34 g/mol
LogP4.85
Rot. Bonds6

About [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate

[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (PubChem CID 118221889) has the molecular formula C23H19Cl2N5O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.

Molecular Properties

Compound Name[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
PubChem CID118221889
Molecular FormulaC23H19Cl2N5O3
Molecular Weight484.34 g/mol
Exact Mass483.09
IUPAC Name[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
SMILESNc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(OC(=O)NC(CO)c3ccccc3)c2)n1
InChIInChI=1S/C23H19Cl2N5O3/c24-16-6-14(7-17(25)9-16)18-11-28-22(26)30-21(18)15-8-20(27-10-15)33-23(32)29-19(12-31)13-4-2-1-3-5-13/h1-11,19,27,31H,12H2,(H,29,32)(H2,26,28,30)
InChIKeyLJCRKWWWJMDXFD-UHFFFAOYSA-N
XLogP4.85
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The IUPAC name of [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate (CID 118221889) is [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate.
What is the SMILES notation for [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The canonical SMILES for [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is Nc1ncc(-c2cc(Cl)cc(Cl)c2)c(-c2c[nH]c(OC(=O)NC(CO)c3ccccc3)c2)n1.
What is the InChIKey of [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
The InChIKey is LJCRKWWWJMDXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3/c24-16-6-14(7-17(25)9-16)18-11-28-22(26)30-21(18)15-8-20(27-10-15)33-23(32)29-19(12-31)13-4-2-1-3-5-13/h1-11,19,27,31H,12H2,(H,29,32)(H2,26,28,30).
What are the key properties of [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate?
[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate has a molecular weight of 484.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate is sourced from PubChem (CID 118221889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).